2-chloro-N-[2-(2-oxoimidazolidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 725520
• Molecular Formular: C20H19ClN4O3
• Molecular Mass: 398.84286
• Monoisotopic Mass: 398.11456817
• SMILES: N1(C(=O)C2NC(=O)NC2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN4O3/c21-16-4-2-1-3-15(16)18(26)23-14-6-5-12-7-8-25(11-13(12)9-14)19(27)17-10-22-20(28)24-17/h1-6,9,17H,7-8,10-11H2,(H,23,26)(H2,22,24,28)
• InChIKey: YKZPKELKRLCGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2-oxoimidazolidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-oxoimidazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-{2-[(2-oxoimidazolidin-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806786
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7026335
• LogD (pH = 7.4): 1.702632
• Log P: 1.7026335
• Molar Refractivity: 106.673 cm^3
• Polarizability: 39.854546 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.84
• LOG S: -2.83
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3